Structure of PDB 2h2q Chain B Binding Site BS02

Receptor Information
>2h2q Chain B (length=492) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLFKIRMPETVAEGTRLALRAFSLVVAVDERGGIWNVPEDMKFFRDVTT
KLRPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGL
KRNLHADSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGGSVYAEALRP
PCVHLLQAIYRTTIRVFFRVPESGTEAAAGIEWQRETISEELTSANGNET
KYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFS
LRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDNGSR
AFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDANYDGQGVDQIKAIV
ETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFYVSNGELSCMLYQR
SCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHVYSNHVEPC
NEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYAPYPPI
Ligand information
Ligand IDDU
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain2h2q Chain B Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h2q Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C403 Q422 R423 S424 D426 G430 N434 H464 Y466
Binding residue
(residue number reindexed from 1)		C380 Q399 R400 S401 D403 G407 N411 H441 Y443
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D48 E295 W317 Y343 C403 R423 D426
Catalytic site (residue number reindexed from 1) D41 E272 W294 Y320 C380 R400 D403
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2h2q, PDBe:2h2q, PDBj:2h2q
PDBsum2h2q
PubMed18536013
UniProtQ27793|DRTS_TRYCR Bifunctional dihydrofolate reductase-thymidylate synthase

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